6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide

C22H26BrN3O5 — CID 4068747

IUPAC6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide
SMILESCOc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCOC(C)C)c1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)31-11-5-10-24-20(27)22(29)18-12-15(23)8-9-19(18)25-21(28)26(22)16-6-4-7-17(13-16)30-3/h4,6-9,12-14,29H,5,10-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHLPXLJGUALAYFO-UHFFFAOYSA-N
MW492.37 g/mol
LogP3.59
Rot. Bonds8

About 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide

6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide (PubChem CID 4068747) has the molecular formula C22H26BrN3O5 and a molecular weight of 492.37 g/mol. Its IUPAC name is 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide
PubChem CID4068747
Molecular FormulaC22H26BrN3O5
Molecular Weight492.37 g/mol
Exact Mass491.11
IUPAC Name6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide
SMILESCOc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCOC(C)C)c1
InChIInChI=1S/C22H26BrN3O5/c1-14(2)31-11-5-10-24-20(27)22(29)18-12-15(23)8-9-19(18)25-21(28)26(22)16-6-4-7-17(13-16)30-3/h4,6-9,12-14,29H,5,10-11H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyHLPXLJGUALAYFO-UHFFFAOYSA-N
XLogP3.59
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.37
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide?
The IUPAC name of 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide (CID 4068747) is 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide?
The canonical SMILES for 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide is COc1cccc(N2C(=O)Nc3ccc(Br)cc3C2(O)C(=O)NCCCOC(C)C)c1.
What is the InChIKey of 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide?
The InChIKey is HLPXLJGUALAYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O5/c1-14(2)31-11-5-10-24-20(27)22(29)18-12-15(23)8-9-19(18)25-21(28)26(22)16-6-4-7-17(13-16)30-3/h4,6-9,12-14,29H,5,10-11H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide?
6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide has a molecular weight of 492.37 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-hydroxy-3-(3-methoxyphenyl)-2-oxo-N-(3-propan-2-yloxypropyl)-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4068747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).